BioLiP

PDB

BioLiP

PDB CCD ID:

A1BFS

Number of entries in BioLiP:

Chemical formula:

C10 H17 N O2 S

InChI:

InChI=1S/C10H17NO2S/c1-3-4-7-11(2)10-5-8-14(12,13)9-6-10/h10H,5-9H2,1-2H3

InChIKey:

PFUSCIQPWKGDKP-UHFFFAOYSA-N

SMILES:

Software	SMILES
OpenEye OEToolkits 3.1.0.0	CC#CCN(C)C1CCS(=O)(=O)CC1
CACTVS 3.385	CC#CCN(C)C1CC[S](=O)(=O)CC1
ACDLabs 14.52	O=S1(=O)CCC(CC1)N(C)CC#CC

Name:

4-[(but-2-yn-1-yl)(methyl)amino]-1lambda~6~-thiane-1,1-dione

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).